[3,5-bis(trifluoromethyl)phenyl]methanamine;7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline

C19H17F9N2 — CID 160949721

IUPAC[3,5-bis(trifluoromethyl)phenyl]methanamine;7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
SMILESFC(F)(F)c1ccc2c(c1)CNCC2.NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C10H10F3N.C9H7F6N/c11-10(12,13)9-2-1-7-3-4-14-6-8(7)5-9;10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-2,5,14H,3-4,6H2;1-3H,4,16H2
InChIKeySVOZCIXFKVURMC-UHFFFAOYSA-N
MW444.34 g/mol
LogP5.53
Rot. Bonds1

About [3,5-bis(trifluoromethyl)phenyl]methanamine;7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline

[3,5-bis(trifluoromethyl)phenyl]methanamine;7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 160949721) has the molecular formula C19H17F9N2 and a molecular weight of 444.34 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methanamine;7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methanamine;7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID160949721
Molecular FormulaC19H17F9N2
Molecular Weight444.34 g/mol
Exact Mass444.12
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methanamine;7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
SMILESFC(F)(F)c1ccc2c(c1)CNCC2.NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C10H10F3N.C9H7F6N/c11-10(12,13)9-2-1-7-3-4-14-6-8(7)5-9;10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-2,5,14H,3-4,6H2;1-3H,4,16H2
InChIKeySVOZCIXFKVURMC-UHFFFAOYSA-N
XLogP5.53
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.34
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(trifluoromethyl)phenyl]ethanamine;7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
CID 157384589
[3-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]methanamine
CID 118342936
6-tert-butylisoquinolin-1-amine;(3-tert-butylphenyl)methanamine;(4-tert-butylphenyl)methanamine;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline
CID 158921436
[5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]methanamine
CID 115029003
N-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride
CID 12606935
8-bromo-6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
CID 84715045
7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-5-ol
CID 58629584
1-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 66935505
2-(2,3-dihydro-1H-isoindol-5-yl)propan-2-amine
CID 150286904
2,2,2-trifluoro-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanol
CID 58629591
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 88616755
[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanamine
CID 178136681

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methanamine;7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methanamine;7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline (CID 160949721) is [3,5-bis(trifluoromethyl)phenyl]methanamine;7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methanamine;7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methanamine;7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline is FC(F)(F)c1ccc2c(c1)CNCC2.NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methanamine;7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is SVOZCIXFKVURMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N.C9H7F6N/c11-10(12,13)9-2-1-7-3-4-14-6-8(7)5-9;10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-2,5,14H,3-4,6H2;1-3H,4,16H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methanamine;7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline?
[3,5-bis(trifluoromethyl)phenyl]methanamine;7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 444.34 g/mol, XLogP of 5.53, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methanamine;7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 160949721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).